data_6494 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Chorismate Mutase ; _BMRB_accession_number 6494 _BMRB_flat_file_name bmr6494.str _Entry_type original _Submission_date 2005-02-08 _Accession_date 2005-02-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Kienhofer Alexander . . 3 Hilvert Donald . . 4 Pervushin Konstantin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 2 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 245 "13C chemical shifts" 354 "15N chemical shifts" 118 "T1 relaxation values" 234 "T2 relaxation values" 231 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-11 update BMRB 'residue 112 name corrected in relaxation save frames' stop_ loop_ _Related_BMRB_accession_number _Relationship 6495 'BsCM protein with TSA' 6496 'BsCM protein with prephenate' stop_ save_ ############################# # Citation for this entry # ############################# save_main_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Investigation of Ligand Binding and Protein Dynamics in Bacillus subtilis Chorismate Mutase by Transverse Relaxation Optimized Spectroscopy-Nuclear Magnetic Resonance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15865424 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Kienhofer Alexander . . 3 Hilvert Donald . . 4 Pervushin Konstantin . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6788 _Page_last 6799 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BsCM trimer' _Abbreviation_common 'BsCM trimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BsCM polypeptide_A' $BsCM_polypeptide 'BsCM polypeptide_B' $BsCM_polypeptide 'BsCM polypeptide_C' $BsCM_polypeptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BsCM_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BsCM _Abbreviation_common BsCM _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MMIRGIRGATTVERDTEEEI LQKTKQLLEKIIEENHTKPE DVVQMLLSATPDLHAVFPAK AVRELSGWQYVPVTCMQEMD VTGGLKKCIRVMMTVQTDVP QDQIRHVYLEKAVVLRPDLS LTKNTEL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 ILE 4 ARG 5 GLY 6 ILE 7 ARG 8 GLY 9 ALA 10 THR 11 THR 12 VAL 13 GLU 14 ARG 15 ASP 16 THR 17 GLU 18 GLU 19 GLU 20 ILE 21 LEU 22 GLN 23 LYS 24 THR 25 LYS 26 GLN 27 LEU 28 LEU 29 GLU 30 LYS 31 ILE 32 ILE 33 GLU 34 GLU 35 ASN 36 HIS 37 THR 38 LYS 39 PRO 40 GLU 41 ASP 42 VAL 43 VAL 44 GLN 45 MET 46 LEU 47 LEU 48 SER 49 ALA 50 THR 51 PRO 52 ASP 53 LEU 54 HIS 55 ALA 56 VAL 57 PHE 58 PRO 59 ALA 60 LYS 61 ALA 62 VAL 63 ARG 64 GLU 65 LEU 66 SER 67 GLY 68 TRP 69 GLN 70 TYR 71 VAL 72 PRO 73 VAL 74 THR 75 CYS 76 MET 77 GLN 78 GLU 79 MET 80 ASP 81 VAL 82 THR 83 GLY 84 GLY 85 LEU 86 LYS 87 LYS 88 CYS 89 ILE 90 ARG 91 VAL 92 MET 93 MET 94 THR 95 VAL 96 GLN 97 THR 98 ASP 99 VAL 100 PRO 101 GLN 102 ASP 103 GLN 104 ILE 105 ARG 106 HIS 107 VAL 108 TYR 109 LEU 110 GLU 111 LYS 112 ALA 113 VAL 114 VAL 115 LEU 116 ARG 117 PRO 118 ASP 119 LEU 120 SER 121 LEU 122 THR 123 LYS 124 ASN 125 THR 126 GLU 127 LEU stop_ _Sequence_homology_query_date 2010-09-18 _Sequence_homology_query_revised_last_date 2010-07-24 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value REF ZP_03600723 'chorismate mutase (isozymes 1 and 2) [Bacillus subtilis subsp. subtilis str. JH642]' 100.00 127 99.21 99.21 3.30e-67 SP P19080 'RecName: Full=Chorismate mutase; Short=CM' 100.00 127 99.21 99.21 3.30e-67 REF ZP_03592031 'chorismate mutase (isozymes 1 and 2) [Bacillus subtilis subsp. subtilis str. 168]' 100.00 127 99.21 99.21 3.30e-67 REF ZP_03596312 'chorismate mutase (isozymes 1 and 2) [Bacillus subtilis subsp. subtilis str. NCIB 3610]' 100.00 127 100.00 100.00 1.02e-67 GB ABN13175 'chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]' 99.21 126 99.21 99.21 1.59e-66 REF NP_390150 'chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]' 100.00 127 99.21 99.21 3.30e-67 GB ABN05305 'chorismate mutase [Bacillus subtilis]' 100.00 127 99.21 99.21 3.30e-67 GB ABN05308 'chorismate mutase [Bacillus subtilis]' 100.00 127 99.21 99.21 3.30e-67 GB AAA20861 'AroH [Bacillus subtilis]' 100.00 127 99.21 99.21 3.30e-67 GB AAA22249 'chorismate mutase (aroH) [Bacillus subtilis]' 100.00 127 100.00 100.00 1.02e-67 DBJ BAI85767 'chorismate mutase [Bacillus subtilis subsp. natto BEST195]' 100.00 127 100.00 100.00 1.02e-67 EMBL CAB14185 'chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]' 100.00 127 99.21 99.21 3.30e-67 PDB 2CHS 'Crystal Structures Of The Monofunctional Chorismate Mutase From Bacillus Subtilis And Its Complex With A Transition State Analog' 100.00 127 100.00 100.00 1.02e-67 PDB 2CHT 'Crystal Structures Of The Monofunctional Chorismate Mutase From Bacillus Subtilis And Its Complex With A Transition State Analog' 100.00 127 100.00 100.00 1.02e-67 PDB 1COM 'The Monofunctional Chorismate Mutase From Bacillus Subtilis: Structure Determination Of Chorismate Mutase And Its Complexes With A Transition State Analog And Prephenate, And Implications On The Mechanism Of Enzymatic Reaction' 100.00 127 100.00 100.00 1.02e-67 PDB 1DBF 'Chorismate Mutase From Bacillus Subtilis At 1.30 Angstrom' 100.00 127 100.00 100.00 1.02e-67 BMRB 6495 BsCM 100.00 127 100.00 100.00 1.02e-67 BMRB 6496 BsCM 100.00 127 100.00 100.00 1.02e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BsCM_polypeptide 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $BsCM_polypeptide 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM '[U-13C; U-15N; U-2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM '[U-13C; U-15N; U-35% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM [U-15N] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save_TROSY-CT-HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-CT-HNCA _Sample_label . save_ save_TROSY-HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCACB _Sample_label . save_ save_TROSY-HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _Sample_label . save_ save_TROSY-CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-CBCACONH _Sample_label . save_ save_NOESY-TROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-TROSY _Sample_label . save_ save_TOCSY-TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-TROSY _Sample_label . save_ save_MQ-HACACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name MQ-HACACO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-CT-HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name MQ-HACACO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_Backbone_chemical_shift_of_unliganded_BsCM _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label TROSY-CT-HNCA TROSY-HNCACB TROSY-HNCA TROSY-CBCACONH NOESY-TROSY TOCSY-TROSY MQ-HACACO stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'BsCM polypeptide_A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET CA C 54.900 0.200 1 2 . 1 MET CB C 33.400 0.200 1 3 . 1 MET C C 173.000 0.200 1 4 . 2 MET H H 8.340 0.010 1 5 . 2 MET N N 125.400 0.050 1 6 . 2 MET CA C 54.100 0.200 1 7 . 2 MET CB C 33.500 0.200 1 8 . 2 MET C C 172.600 0.200 1 9 . 2 MET HA H 4.440 0.010 1 10 . 3 ILE H H 7.890 0.010 1 11 . 3 ILE N N 119.000 0.050 1 12 . 3 ILE CA C 57.000 0.200 1 13 . 3 ILE CB C 37.300 0.200 1 14 . 3 ILE C C 174.500 0.200 1 15 . 3 ILE HA H 5.300 0.010 1 16 . 4 ARG H H 9.310 0.010 1 17 . 4 ARG N N 119.400 0.050 1 18 . 4 ARG CA C 54.600 0.200 1 19 . 4 ARG C C 175.700 0.200 1 20 . 4 ARG HA H 4.880 0.010 1 21 . 5 GLY H H 7.920 0.010 1 22 . 5 GLY N N 107.800 0.050 1 23 . 5 GLY CA C 44.300 0.200 1 24 . 5 GLY C C 172.800 0.200 1 25 . 5 GLY HA2 H 3.490 0.010 2 26 . 6 ILE H H 9.260 0.010 1 27 . 6 ILE N N 123.800 0.050 1 28 . 6 ILE CA C 61.700 0.200 1 29 . 6 ILE CB C 39.300 0.200 1 30 . 6 ILE C C 175.200 0.200 1 31 . 6 ILE HA H 4.390 0.010 1 32 . 7 ARG H H 11.910 0.010 1 33 . 7 ARG N N 130.800 0.050 1 34 . 7 ARG CA C 53.300 0.200 1 35 . 7 ARG C C 175.900 0.200 1 36 . 7 ARG HA H 5.390 0.010 1 37 . 8 GLY H H 7.720 0.010 1 38 . 8 GLY N N 102.900 0.050 1 39 . 8 GLY CA C 44.700 0.200 1 40 . 8 GLY C C 173.200 0.200 1 41 . 8 GLY HA2 H 3.480 0.010 1 42 . 8 GLY HA3 H 5.000 0.010 1 43 . 9 ALA H H 8.500 0.010 1 44 . 9 ALA N N 123.600 0.050 1 45 . 9 ALA CA C 51.500 0.200 1 46 . 9 ALA CB C 23.500 0.200 1 47 . 9 ALA C C 173.900 0.200 1 48 . 9 ALA HA H 5.450 0.010 1 49 . 10 THR H H 9.090 0.010 1 50 . 10 THR N N 115.600 0.050 1 51 . 10 THR CA C 58.800 0.200 1 52 . 10 THR CB C 68.000 0.200 1 53 . 10 THR C C 172.900 0.200 1 54 . 10 THR HA H 5.060 0.010 1 55 . 11 THR H H 8.120 0.010 1 56 . 11 THR N N 112.900 0.050 1 57 . 11 THR CA C 59.500 0.200 1 58 . 11 THR CB C 72.800 0.200 1 59 . 11 THR C C 173.600 0.200 1 60 . 11 THR HA H 5.710 0.010 1 61 . 12 VAL H H 8.090 0.010 1 62 . 12 VAL N N 109.200 0.050 1 63 . 12 VAL CA C 57.600 0.200 1 64 . 12 VAL CB C 33.500 0.200 1 65 . 12 VAL C C 176.100 0.200 1 66 . 12 VAL HA H 4.750 0.010 1 67 . 13 GLU H H 9.630 0.010 1 68 . 13 GLU N N 120.400 0.050 1 69 . 13 GLU CA C 56.700 0.200 1 70 . 13 GLU CB C 30.100 0.200 1 71 . 13 GLU C C 177.600 0.200 1 72 . 13 GLU HA H 4.200 0.010 1 73 . 14 ARG H H 7.690 0.010 1 74 . 14 ARG N N 116.100 0.050 1 75 . 14 ARG CA C 53.500 0.200 1 76 . 14 ARG CB C 32.700 0.200 1 77 . 14 ARG C C 173.300 0.200 1 78 . 14 ARG HA H 4.440 0.010 1 79 . 15 ASP H H 8.500 0.010 1 80 . 15 ASP N N 119.400 0.050 1 81 . 15 ASP CA C 51.900 0.200 1 82 . 15 ASP CB C 39.000 0.200 1 83 . 15 ASP C C 175.200 0.200 1 84 . 15 ASP HA H 4.700 0.010 1 85 . 16 THR H H 7.550 0.010 1 86 . 16 THR N N 113.200 0.050 1 87 . 16 THR CA C 57.800 0.200 1 88 . 16 THR CB C 71.300 0.200 1 89 . 16 THR C C 173.900 0.200 1 90 . 16 THR HA H 4.550 0.010 1 91 . 17 GLU H H 9.120 0.010 1 92 . 17 GLU N N 124.900 0.050 1 93 . 17 GLU CA C 58.800 0.200 1 94 . 17 GLU CB C 28.400 0.200 1 95 . 17 GLU C C 177.200 0.200 1 96 . 17 GLU HA H 3.620 0.010 1 97 . 18 GLU H H 8.810 0.010 1 98 . 18 GLU N N 116.400 0.050 1 99 . 18 GLU CA C 59.200 0.200 1 100 . 18 GLU CB C 28.400 0.200 1 101 . 18 GLU C C 178.900 0.200 1 102 . 18 GLU HA H 3.940 0.010 1 103 . 19 GLU H H 7.510 0.010 1 104 . 19 GLU N N 119.300 0.050 1 105 . 19 GLU CA C 59.100 0.200 1 106 . 19 GLU CB C 28.600 0.200 1 107 . 19 GLU C C 178.700 0.200 1 108 . 19 GLU HA H 4.170 0.010 1 109 . 20 ILE H H 8.150 0.010 1 110 . 20 ILE N N 118.100 0.050 1 111 . 20 ILE CA C 65.700 0.200 1 112 . 20 ILE CB C 37.100 0.200 1 113 . 20 ILE C C 179.800 0.200 1 114 . 20 ILE HA H 3.520 0.010 1 115 . 21 LEU H H 8.660 0.010 1 116 . 21 LEU N N 120.000 0.050 1 117 . 21 LEU CA C 58.100 0.200 1 118 . 21 LEU CB C 39.100 0.200 1 119 . 21 LEU C C 178.800 0.200 1 120 . 21 LEU HA H 3.930 0.010 1 121 . 22 GLN H H 8.040 0.010 1 122 . 22 GLN N N 119.400 0.050 1 123 . 22 GLN CA C 58.800 0.200 1 124 . 22 GLN CB C 27.600 0.200 1 125 . 22 GLN C C 179.300 0.200 1 126 . 22 GLN HA H 4.000 0.010 1 127 . 23 LYS H H 8.610 0.010 1 128 . 23 LYS N N 117.400 0.050 1 129 . 23 LYS CA C 57.400 0.200 1 130 . 23 LYS CB C 29.500 0.200 1 131 . 23 LYS C C 181.100 0.200 1 132 . 23 LYS HA H 4.130 0.010 1 133 . 24 THR H H 8.180 0.010 1 134 . 24 THR N N 118.900 0.050 1 135 . 24 THR CA C 68.200 0.200 1 136 . 24 THR CB C 66.900 0.200 1 137 . 24 THR C C 175.500 0.200 1 138 . 24 THR HA H 3.540 0.010 1 139 . 25 LYS H H 8.290 0.010 1 140 . 25 LYS N N 122.800 0.050 1 141 . 25 LYS CA C 60.600 0.200 1 142 . 25 LYS CB C 31.500 0.200 1 143 . 25 LYS C C 177.400 0.200 1 144 . 25 LYS HA H 3.470 0.010 1 145 . 26 GLN H H 7.960 0.010 1 146 . 26 GLN N N 116.100 0.050 1 147 . 26 GLN CA C 58.300 0.200 1 148 . 26 GLN CB C 27.800 0.200 1 149 . 26 GLN C C 178.700 0.200 1 150 . 26 GLN HA H 4.080 0.010 1 151 . 27 LEU H H 7.550 0.010 1 152 . 27 LEU N N 120.800 0.050 1 153 . 27 LEU CA C 57.400 0.200 1 154 . 27 LEU C C 177.600 0.200 1 155 . 27 LEU HA H 4.110 0.010 1 156 . 28 LEU H H 8.180 0.010 1 157 . 28 LEU N N 118.100 0.050 1 158 . 28 LEU CA C 57.300 0.200 1 159 . 28 LEU C C 178.400 0.200 1 160 . 28 LEU HA H 3.650 0.010 1 161 . 29 GLU H H 8.750 0.010 1 162 . 29 GLU N N 116.200 0.050 1 163 . 29 GLU CA C 59.700 0.200 1 164 . 29 GLU C C 179.400 0.200 1 165 . 29 GLU HA H 3.680 0.010 1 166 . 30 LYS H H 7.740 0.010 1 167 . 30 LYS N N 121.200 0.050 1 168 . 30 LYS CA C 57.100 0.200 1 169 . 30 LYS C C 178.400 0.200 1 170 . 30 LYS HA H 4.290 0.010 1 171 . 31 ILE H H 8.190 0.010 1 172 . 31 ILE N N 120.100 0.050 1 173 . 31 ILE CA C 66.200 0.200 1 174 . 31 ILE CB C 37.300 0.200 1 175 . 31 ILE C C 178.900 0.200 1 176 . 31 ILE HA H 3.350 0.010 1 177 . 32 ILE H H 8.450 0.010 1 178 . 32 ILE N N 121.200 0.050 1 179 . 32 ILE CA C 65.000 0.200 1 180 . 32 ILE CB C 37.700 0.200 1 181 . 32 ILE C C 178.600 0.200 1 182 . 32 ILE HA H 3.610 0.010 1 183 . 33 GLU H H 8.160 0.010 1 184 . 33 GLU N N 121.100 0.050 1 185 . 33 GLU CA C 58.500 0.200 1 186 . 33 GLU CB C 29.400 0.200 1 187 . 33 GLU C C 179.500 0.200 1 188 . 33 GLU HA H 4.020 0.010 1 189 . 34 GLU H H 8.280 0.010 1 190 . 34 GLU N N 115.400 0.050 1 191 . 34 GLU CA C 58.300 0.200 1 192 . 34 GLU CB C 29.400 0.200 1 193 . 34 GLU C C 177.700 0.200 1 194 . 34 GLU HA H 4.040 0.010 1 195 . 35 ASN H H 7.690 0.010 1 196 . 35 ASN N N 112.200 0.050 1 197 . 35 ASN CA C 53.100 0.200 1 198 . 35 ASN CB C 39.900 0.200 1 199 . 35 ASN C C 173.900 0.200 1 200 . 35 ASN HA H 4.830 0.010 1 201 . 36 HIS H H 7.840 0.010 1 202 . 36 HIS N N 119.700 0.050 1 203 . 36 HIS CA C 56.100 0.200 1 204 . 36 HIS CB C 26.100 0.200 1 205 . 36 HIS C C 174.600 0.200 1 206 . 36 HIS HA H 4.360 0.010 1 207 . 37 THR H H 7.640 0.010 1 208 . 37 THR N N 116.700 0.050 1 209 . 37 THR CA C 64.600 0.200 1 210 . 37 THR CB C 70.000 0.200 1 211 . 37 THR C C 174.600 0.200 1 212 . 37 THR HA H 3.900 0.010 1 213 . 38 LYS H H 9.000 0.010 1 214 . 38 LYS N N 129.400 0.050 1 215 . 38 LYS CA C 52.700 0.200 1 216 . 38 LYS CB C 30.500 0.200 1 217 . 38 LYS HA H 4.780 0.010 1 218 . 39 PRO CA C 63.800 0.200 1 219 . 39 PRO CB C 28.900 0.200 1 220 . 39 PRO C C 178.800 0.200 1 221 . 39 PRO HA H 2.700 0.010 1 222 . 40 GLU H H 9.170 0.010 1 223 . 40 GLU N N 116.200 0.050 1 224 . 40 GLU CA C 58.500 0.200 1 225 . 40 GLU CB C 27.000 0.200 1 226 . 40 GLU C C 177.100 0.200 1 227 . 40 GLU HA H 3.840 0.010 1 228 . 41 ASP H H 7.590 0.010 1 229 . 41 ASP N N 119.700 0.050 1 230 . 41 ASP CA C 54.300 0.200 1 231 . 41 ASP CB C 40.700 0.200 1 232 . 41 ASP C C 174.900 0.200 1 233 . 41 ASP HA H 4.780 0.010 1 234 . 42 VAL H H 7.620 0.010 1 235 . 42 VAL N N 121.600 0.050 1 236 . 42 VAL CA C 62.500 0.200 1 237 . 42 VAL C C 175.100 0.200 1 238 . 42 VAL HA H 3.990 0.010 1 239 . 43 VAL H H 8.950 0.010 1 240 . 43 VAL N N 128.400 0.050 1 241 . 43 VAL CA C 64.800 0.200 1 242 . 43 VAL CB C 30.300 0.200 1 243 . 43 VAL C C 176.500 0.200 1 244 . 43 VAL HA H 3.690 0.010 1 245 . 44 GLN H H 7.240 0.010 1 246 . 44 GLN N N 105.600 0.050 1 247 . 44 GLN CA C 53.200 0.200 1 248 . 44 GLN CB C 28.900 0.200 1 249 . 44 GLN C C 173.000 0.200 1 250 . 44 GLN HA H 4.880 0.010 1 251 . 45 MET H H 8.500 0.010 1 252 . 45 MET N N 117.700 0.050 1 253 . 45 MET CA C 54.600 0.200 1 254 . 45 MET CB C 37.300 0.200 1 255 . 45 MET C C 172.400 0.200 1 256 . 45 MET HA H 5.130 0.010 1 257 . 46 LEU H H 8.200 0.010 1 258 . 46 LEU N N 122.300 0.050 1 259 . 46 LEU CA C 52.000 0.200 1 260 . 46 LEU CB C 43.300 0.200 1 261 . 46 LEU C C 176.200 0.200 1 262 . 46 LEU HA H 5.400 0.010 1 263 . 47 LEU H H 8.150 0.010 1 264 . 47 LEU N N 123.600 0.050 1 265 . 47 LEU CA C 53.500 0.200 1 266 . 47 LEU C C 174.600 0.200 1 267 . 47 LEU HA H 5.470 0.010 1 268 . 48 SER H H 9.700 0.010 1 269 . 48 SER N N 117.700 0.050 1 270 . 48 SER CA C 53.400 0.200 1 271 . 48 SER CB C 66.900 0.200 1 272 . 48 SER C C 173.100 0.200 1 273 . 48 SER HA H 6.100 0.010 1 274 . 49 ALA H H 7.760 0.010 1 275 . 49 ALA N N 120.100 0.050 1 276 . 49 ALA CA C 49.300 0.200 1 277 . 49 ALA CB C 22.900 0.200 1 278 . 49 ALA C C 177.500 0.200 1 279 . 49 ALA HA H 5.590 0.010 1 280 . 50 THR H H 8.030 0.010 1 281 . 50 THR N N 114.700 0.050 1 282 . 50 THR CA C 60.600 0.200 1 283 . 50 THR CB C 66.500 0.200 1 284 . 50 THR HA H 3.840 0.010 1 285 . 51 PRO CA C 64.000 0.200 1 286 . 51 PRO CB C 30.000 0.200 1 287 . 51 PRO C C 173.600 0.200 1 288 . 51 PRO HA H 4.520 0.010 1 289 . 52 ASP H H 7.940 0.010 1 290 . 52 ASP N N 117.100 0.050 1 291 . 52 ASP CA C 52.000 0.200 1 292 . 52 ASP CB C 39.800 0.200 1 293 . 52 ASP C C 174.800 0.200 1 294 . 52 ASP HA H 4.580 0.010 1 295 . 53 LEU H H 6.960 0.010 1 296 . 53 LEU N N 119.700 0.050 1 297 . 53 LEU CA C 52.800 0.200 1 298 . 53 LEU CB C 42.500 0.200 1 299 . 53 LEU C C 175.100 0.200 1 300 . 53 LEU HA H 4.410 0.010 1 301 . 54 HIS H H 10.160 0.010 1 302 . 54 HIS N N 117.800 0.050 1 303 . 54 HIS CA C 53.800 0.200 1 304 . 54 HIS CB C 31.200 0.200 1 305 . 54 HIS C C 176.600 0.200 1 306 . 54 HIS HA H 4.840 0.010 1 307 . 55 ALA H H 9.830 0.010 1 308 . 55 ALA N N 123.600 0.050 1 309 . 55 ALA CA C 56.100 0.200 1 310 . 55 ALA CB C 18.200 0.200 1 311 . 55 ALA C C 178.200 0.200 1 312 . 55 ALA HA H 3.940 0.010 1 313 . 56 VAL H H 6.830 0.010 1 314 . 56 VAL N N 110.000 0.050 1 315 . 56 VAL CA C 58.900 0.200 1 316 . 56 VAL CB C 32.900 0.200 1 317 . 56 VAL C C 171.800 0.200 1 318 . 56 VAL HA H 4.100 0.010 1 319 . 57 PHE H H 7.570 0.010 1 320 . 57 PHE N N 122.000 0.050 1 321 . 57 PHE CA C 56.100 0.200 1 322 . 57 PHE CB C 39.000 0.200 1 323 . 57 PHE HA H 4.750 0.010 1 324 . 58 PRO CA C 63.900 0.200 1 325 . 58 PRO CB C 30.700 0.200 1 326 . 58 PRO C C 175.200 0.200 1 327 . 58 PRO HA H 3.940 0.010 1 328 . 59 ALA H H 6.010 0.010 1 329 . 59 ALA N N 113.300 0.050 1 330 . 59 ALA CA C 53.200 0.200 1 331 . 59 ALA CB C 19.400 0.200 1 332 . 59 ALA C C 178.100 0.200 1 333 . 59 ALA HA H 3.650 0.010 1 334 . 60 LYS H H 7.710 0.010 1 335 . 60 LYS N N 120.800 0.050 1 336 . 60 LYS CA C 58.800 0.200 1 337 . 60 LYS CB C 31.600 0.200 1 338 . 60 LYS C C 177.500 0.200 1 339 . 60 LYS HA H 3.930 0.010 1 340 . 61 ALA H H 7.530 0.010 1 341 . 61 ALA N N 119.000 0.050 1 342 . 61 ALA CA C 53.600 0.200 1 343 . 61 ALA CB C 18.500 0.200 1 344 . 61 ALA C C 178.600 0.200 1 345 . 61 ALA HA H 3.940 0.010 1 346 . 62 VAL H H 7.240 0.010 1 347 . 62 VAL N N 114.600 0.050 1 348 . 62 VAL CA C 64.900 0.200 1 349 . 62 VAL CB C 30.300 0.200 1 350 . 62 VAL C C 177.000 0.200 1 351 . 62 VAL HA H 3.160 0.010 1 352 . 63 ARG H H 7.010 0.010 1 353 . 63 ARG N N 115.500 0.050 1 354 . 63 ARG CA C 56.800 0.200 1 355 . 63 ARG CB C 28.500 0.200 1 356 . 63 ARG C C 176.800 0.200 1 357 . 63 ARG HA H 4.070 0.010 1 358 . 64 GLU H H 7.190 0.010 1 359 . 64 GLU N N 115.800 0.050 1 360 . 64 GLU CA C 55.600 0.200 1 361 . 64 GLU CB C 28.800 0.200 1 362 . 64 GLU C C 176.200 0.200 1 363 . 64 GLU HA H 4.150 0.010 1 364 . 65 LEU H H 7.300 0.010 1 365 . 65 LEU N N 121.800 0.050 1 366 . 65 LEU CA C 53.000 0.200 1 367 . 65 LEU CB C 39.700 0.200 1 368 . 65 LEU C C 176.700 0.200 1 369 . 65 LEU HA H 4.350 0.010 1 370 . 66 SER H H 8.630 0.010 1 371 . 66 SER N N 121.300 0.050 1 372 . 66 SER CA C 59.400 0.200 1 373 . 66 SER CB C 62.000 0.200 1 374 . 66 SER HA H 4.330 0.010 1 375 . 67 GLY CA C 45.500 0.200 1 376 . 67 GLY C C 176.500 0.200 1 377 . 68 TRP H H 7.910 0.010 1 378 . 68 TRP N N 121.300 0.050 1 379 . 68 TRP CA C 59.200 0.200 1 380 . 68 TRP CB C 26.100 0.200 1 381 . 68 TRP C C 177.300 0.200 1 382 . 68 TRP HA H 4.300 0.010 1 383 . 69 GLN H H 9.090 0.010 1 384 . 69 GLN N N 119.900 0.050 1 385 . 69 GLN CA C 58.300 0.200 1 386 . 69 GLN CB C 26.200 0.200 1 387 . 69 GLN C C 175.800 0.200 1 388 . 69 GLN HA H 3.890 0.010 1 389 . 70 TYR H H 8.630 0.010 1 390 . 70 TYR N N 118.100 0.050 1 391 . 70 TYR CA C 55.800 0.200 1 392 . 70 TYR CB C 37.000 0.200 1 393 . 70 TYR C C 175.300 0.200 1 394 . 70 TYR HA H 4.910 0.010 1 395 . 71 VAL H H 7.220 0.010 1 396 . 71 VAL N N 124.800 0.050 1 397 . 71 VAL CA C 60.800 0.200 1 398 . 71 VAL CB C 31.800 0.200 1 399 . 71 VAL HA H 3.890 0.010 1 400 . 72 PRO CA C 62.400 0.200 1 401 . 72 PRO CB C 31.000 0.200 1 402 . 72 PRO C C 176.300 0.200 1 403 . 72 PRO HA H 4.100 0.010 1 404 . 73 VAL H H 8.000 0.010 1 405 . 73 VAL N N 123.000 0.050 1 406 . 73 VAL CA C 58.000 0.200 1 407 . 73 VAL CB C 33.800 0.200 1 408 . 73 VAL C C 174.400 0.200 1 409 . 73 VAL HA H 5.430 0.010 1 410 . 74 THR H H 7.890 0.010 1 411 . 74 THR N N 119.700 0.050 1 412 . 74 THR CA C 61.700 0.200 1 413 . 74 THR CB C 71.700 0.200 1 414 . 74 THR C C 171.800 0.200 1 415 . 74 THR HA H 4.530 0.010 1 416 . 75 CYS H H 8.080 0.010 1 417 . 75 CYS N N 120.400 0.050 1 418 . 75 CYS CA C 57.000 0.200 1 419 . 75 CYS CB C 31.000 0.200 1 420 . 75 CYS C C 172.800 0.200 1 421 . 75 CYS HA H 6.160 0.010 1 422 . 76 MET H H 8.080 0.010 1 423 . 76 MET N N 112.700 0.050 1 424 . 76 MET CA C 55.000 0.200 1 425 . 76 MET CB C 32.400 0.200 1 426 . 76 MET C C 173.500 0.200 1 427 . 76 MET HA H 4.880 0.010 1 428 . 77 GLN H H 8.520 0.010 1 429 . 77 GLN N N 120.600 0.050 1 430 . 77 GLN CA C 55.100 0.200 1 431 . 77 GLN CB C 30.500 0.200 1 432 . 77 GLN C C 175.700 0.200 1 433 . 77 GLN HA H 4.720 0.010 1 434 . 78 GLU H H 8.220 0.010 1 435 . 78 GLU N N 128.400 0.050 1 436 . 78 GLU CA C 54.700 0.200 1 437 . 78 GLU CB C 30.600 0.200 1 438 . 78 GLU C C 176.100 0.200 1 439 . 78 GLU HA H 4.490 0.010 1 440 . 79 MET H H 10.650 0.010 1 441 . 79 MET N N 126.200 0.050 1 442 . 79 MET CA C 57.100 0.200 1 443 . 79 MET CB C 34.100 0.200 1 444 . 79 MET C C 175.200 0.200 1 445 . 79 MET HA H 3.970 0.010 1 446 . 80 ASP H H 9.190 0.010 1 447 . 80 ASP N N 124.000 0.050 1 448 . 80 ASP CA C 52.400 0.200 1 449 . 80 ASP CB C 40.300 0.200 1 450 . 80 ASP C C 175.400 0.200 1 451 . 80 ASP HA H 4.560 0.010 1 452 . 81 VAL H H 7.190 0.010 1 453 . 81 VAL N N 125.200 0.050 1 454 . 81 VAL CA C 59.700 0.200 1 455 . 81 VAL CB C 33.700 0.200 1 456 . 81 VAL C C 177.500 0.200 1 457 . 81 VAL HA H 4.470 0.010 1 458 . 82 THR H H 8.860 0.010 1 459 . 82 THR N N 127.800 0.050 1 460 . 82 THR CA C 64.000 0.200 1 461 . 82 THR CB C 67.900 0.200 1 462 . 82 THR HA H 3.930 0.010 1 463 . 83 GLY CA C 44.800 0.200 1 464 . 83 GLY C C 175.000 0.200 1 465 . 83 GLY HA2 H 3.530 0.010 1 466 . 83 GLY HA3 H 4.130 0.010 1 467 . 84 GLY H H 8.310 0.010 1 468 . 84 GLY N N 109.500 0.050 1 469 . 84 GLY CA C 43.900 0.200 1 470 . 84 GLY C C 173.400 0.200 1 471 . 84 GLY HA2 H 3.520 0.010 1 472 . 84 GLY HA3 H 4.160 0.010 1 473 . 85 LEU H H 7.990 0.010 1 474 . 85 LEU N N 125.600 0.050 1 475 . 85 LEU CA C 55.400 0.200 1 476 . 85 LEU CB C 41.900 0.200 1 477 . 85 LEU C C 177.100 0.200 1 478 . 85 LEU HA H 4.190 0.010 1 479 . 86 LYS H H 8.170 0.010 1 480 . 86 LYS N N 126.000 0.050 1 481 . 86 LYS CA C 54.800 0.200 1 482 . 86 LYS CB C 32.100 0.200 1 483 . 86 LYS C C 175.300 0.200 1 484 . 86 LYS HA H 4.280 0.010 1 485 . 87 LYS H H 9.540 0.010 1 486 . 87 LYS N N 119.600 0.050 1 487 . 87 LYS CA C 56.400 0.200 1 488 . 87 LYS CB C 30.300 0.200 1 489 . 87 LYS C C 173.700 0.200 1 490 . 87 LYS HA H 3.290 0.010 1 491 . 88 CYS H H 8.350 0.010 1 492 . 88 CYS N N 116.500 0.050 1 493 . 88 CYS CA C 57.500 0.200 1 494 . 88 CYS C C 175.000 0.200 1 495 . 88 CYS HA H 5.150 0.010 1 496 . 89 ILE H H 8.420 0.010 1 497 . 89 ILE N N 133.000 0.050 1 498 . 89 ILE CA C 59.000 0.200 1 499 . 89 ILE CB C 40.200 0.200 1 500 . 89 ILE C C 174.400 0.200 1 501 . 89 ILE HA H 5.040 0.010 1 502 . 90 ARG H H 8.700 0.010 1 503 . 90 ARG N N 124.300 0.050 1 504 . 90 ARG CA C 53.400 0.200 1 505 . 90 ARG CB C 32.300 0.200 1 506 . 90 ARG C C 175.600 0.200 1 507 . 90 ARG HA H 5.240 0.010 1 508 . 91 VAL H H 8.870 0.010 1 509 . 91 VAL N N 119.500 0.050 1 510 . 91 VAL CA C 59.000 0.200 1 511 . 91 VAL C C 175.500 0.200 1 512 . 91 VAL HA H 4.990 0.010 1 513 . 92 MET H H 8.920 0.010 1 514 . 92 MET N N 126.900 0.050 1 515 . 92 MET CA C 54.100 0.200 1 516 . 92 MET C C 174.600 0.200 1 517 . 92 MET HA H 5.260 0.010 1 518 . 93 MET H H 10.190 0.010 1 519 . 93 MET N N 134.200 0.050 1 520 . 93 MET CA C 54.600 0.200 1 521 . 93 MET CB C 35.400 0.200 1 522 . 93 MET C C 173.500 0.200 1 523 . 93 MET HA H 4.690 0.010 1 524 . 94 THR H H 8.500 0.010 1 525 . 94 THR N N 125.500 0.050 1 526 . 94 THR CA C 62.700 0.200 1 527 . 94 THR CB C 68.900 0.200 1 528 . 94 THR C C 173.900 0.200 1 529 . 94 THR HA H 4.810 0.010 1 530 . 95 VAL H H 9.180 0.010 1 531 . 95 VAL N N 122.300 0.050 1 532 . 95 VAL CA C 58.800 0.200 1 533 . 95 VAL C C 174.000 0.200 1 534 . 95 VAL HA H 5.410 0.010 1 535 . 96 GLN H H 9.070 0.010 1 536 . 96 GLN N N 123.400 0.050 1 537 . 96 GLN CA C 54.800 0.200 1 538 . 96 GLN CB C 28.400 0.200 1 539 . 96 GLN C C 175.200 0.200 1 540 . 96 GLN HA H 5.110 0.010 1 541 . 97 THR H H 8.690 0.010 1 542 . 97 THR N N 123.300 0.050 1 543 . 97 THR CA C 60.100 0.200 1 544 . 97 THR CB C 67.200 0.200 1 545 . 97 THR C C 171.300 0.200 1 546 . 97 THR HA H 4.640 0.010 1 547 . 98 ASP H H 8.590 0.010 1 548 . 98 ASP N N 127.200 0.050 1 549 . 98 ASP CA C 53.200 0.200 1 550 . 98 ASP CB C 40.500 0.200 1 551 . 98 ASP C C 176.500 0.200 1 552 . 98 ASP HA H 4.840 0.010 1 553 . 99 VAL H H 8.380 0.010 1 554 . 99 VAL N N 127.800 0.050 1 555 . 99 VAL CA C 61.400 0.200 1 556 . 99 VAL CB C 31.600 0.200 1 557 . 99 VAL HA H 3.970 0.010 1 558 . 100 PRO CA C 62.300 0.200 1 559 . 100 PRO CB C 32.100 0.200 1 560 . 100 PRO C C 177.400 0.200 1 561 . 100 PRO HA H 4.330 0.010 1 562 . 101 GLN H H 8.940 0.010 1 563 . 101 GLN N N 121.100 0.050 1 564 . 101 GLN CA C 59.400 0.200 1 565 . 101 GLN CB C 30.600 0.200 1 566 . 101 GLN C C 178.300 0.200 1 567 . 101 GLN HA H 3.700 0.010 1 568 . 102 ASP H H 8.610 0.010 1 569 . 102 ASP N N 115.400 0.050 1 570 . 102 ASP CA C 54.700 0.200 1 571 . 102 ASP CB C 37.800 0.200 1 572 . 102 ASP C C 175.100 0.200 1 573 . 102 ASP HA H 3.520 0.010 1 574 . 103 GLN H H 7.690 0.010 1 575 . 103 GLN N N 117.400 0.050 1 576 . 103 GLN CA C 54.300 0.200 1 577 . 103 GLN CB C 29.600 0.200 1 578 . 103 GLN C C 175.800 0.200 1 579 . 103 GLN HA H 4.310 0.010 1 580 . 104 ILE H H 6.570 0.010 1 581 . 104 ILE N N 123.600 0.050 1 582 . 104 ILE CA C 59.700 0.200 1 583 . 104 ILE CB C 35.500 0.200 1 584 . 104 ILE C C 175.700 0.200 1 585 . 104 ILE HA H 3.690 0.010 1 586 . 105 ARG H H 8.060 0.010 1 587 . 105 ARG N N 128.500 0.050 1 588 . 105 ARG CA C 54.500 0.200 1 589 . 105 ARG CB C 28.200 0.200 1 590 . 105 ARG C C 173.500 0.200 1 591 . 105 ARG HA H 4.400 0.010 1 592 . 106 HIS H H 7.650 0.010 1 593 . 106 HIS N N 126.100 0.050 1 594 . 106 HIS CA C 55.600 0.200 1 595 . 106 HIS CB C 43.300 0.200 1 596 . 106 HIS C C 177.600 0.200 1 597 . 106 HIS HA H 4.980 0.010 1 598 . 107 VAL H H 7.760 0.010 1 599 . 107 VAL N N 124.100 0.050 1 600 . 107 VAL CA C 62.100 0.200 1 601 . 107 VAL CB C 34.000 0.200 1 602 . 107 VAL C C 172.500 0.200 1 603 . 107 VAL HA H 4.280 0.010 1 604 . 108 TYR H H 8.320 0.010 1 605 . 108 TYR N N 126.200 0.050 1 606 . 108 TYR CA C 56.200 0.200 1 607 . 108 TYR CB C 39.400 0.200 1 608 . 108 TYR C C 174.100 0.200 1 609 . 108 TYR HA H 4.960 0.010 1 610 . 109 LEU H H 8.620 0.010 1 611 . 109 LEU N N 122.000 0.050 1 612 . 109 LEU CA C 52.400 0.200 1 613 . 109 LEU CB C 45.400 0.200 1 614 . 109 LEU C C 176.000 0.200 1 615 . 109 LEU HA H 4.850 0.010 1 616 . 110 GLU H H 8.860 0.010 1 617 . 110 GLU N N 114.200 0.050 1 618 . 110 GLU CA C 55.700 0.200 1 619 . 110 GLU CB C 25.800 0.200 1 620 . 110 GLU C C 179.100 0.200 1 621 . 110 GLU HA H 3.820 0.010 1 622 . 111 LYS H H 8.310 0.010 1 623 . 111 LYS N N 121.600 0.050 1 624 . 111 LYS CA C 57.700 0.200 1 625 . 111 LYS CB C 29.800 0.200 1 626 . 111 LYS C C 177.400 0.200 1 627 . 111 LYS HA H 4.360 0.010 1 628 . 112 ALA H H 8.220 0.010 1 629 . 112 ALA N N 118.600 0.050 1 630 . 112 ALA CA C 52.200 0.200 1 631 . 112 ALA CB C 16.600 0.200 1 632 . 112 ALA C C 177.600 0.200 1 633 . 112 ALA HA H 4.220 0.010 1 634 . 113 VAL H H 6.950 0.010 1 635 . 113 VAL N N 116.500 0.050 1 636 . 113 VAL CA C 64.600 0.200 1 637 . 113 VAL CB C 30.300 0.200 1 638 . 113 VAL C C 177.300 0.200 1 639 . 113 VAL HA H 3.780 0.010 1 640 . 114 VAL H H 6.650 0.010 1 641 . 114 VAL N N 114.600 0.050 1 642 . 114 VAL CA C 63.000 0.200 1 643 . 114 VAL CB C 30.700 0.200 1 644 . 114 VAL C C 176.200 0.200 1 645 . 114 VAL HA H 4.120 0.010 1 646 . 115 LEU H H 7.780 0.010 1 647 . 115 LEU N N 119.900 0.050 1 648 . 115 LEU CA C 53.700 0.200 1 649 . 115 LEU CB C 40.100 0.200 1 650 . 115 LEU C C 176.800 0.200 1 651 . 115 LEU HA H 4.080 0.010 1 652 . 116 ARG H H 6.930 0.010 1 653 . 116 ARG N N 122.000 0.050 1 654 . 116 ARG CA C 53.900 0.200 1 655 . 116 ARG CB C 29.500 0.200 1 656 . 116 ARG HA H 4.830 0.010 1 657 . 117 PRO CA C 62.900 0.200 1 658 . 117 PRO CB C 31.100 0.200 1 659 . 117 PRO C C 176.400 0.200 1 660 . 117 PRO HA H 4.260 0.010 1 661 . 118 ASP H H 8.370 0.010 1 662 . 118 ASP N N 120.600 0.050 1 663 . 118 ASP CA C 53.400 0.200 1 664 . 118 ASP CB C 40.000 0.200 1 665 . 118 ASP C C 176.500 0.200 1 666 . 118 ASP HA H 4.550 0.010 1 667 . 119 LEU H H 8.140 0.010 1 668 . 119 LEU N N 124.000 0.050 1 669 . 119 LEU CA C 54.800 0.200 1 670 . 119 LEU CB C 40.900 0.200 1 671 . 119 LEU C C 177.600 0.200 1 672 . 119 LEU HA H 4.360 0.010 1 673 . 120 SER H H 8.290 0.010 1 674 . 120 SER N N 116.900 0.050 1 675 . 120 SER CA C 58.500 0.200 1 676 . 120 SER CB C 62.900 0.200 1 677 . 120 SER C C 174.800 0.200 1 678 . 120 SER HA H 4.380 0.010 1 679 . 121 LEU H H 8.120 0.010 1 680 . 121 LEU N N 124.100 0.050 1 681 . 121 LEU CA C 54.800 0.200 1 682 . 121 LEU CB C 41.200 0.200 1 683 . 121 LEU C C 177.600 0.200 1 684 . 121 LEU HA H 4.420 0.010 1 685 . 122 THR H H 8.010 0.010 1 686 . 122 THR N N 115.300 0.050 1 687 . 122 THR CA C 61.600 0.200 1 688 . 122 THR CB C 69.400 0.200 1 689 . 122 THR C C 174.400 0.200 1 690 . 123 LYS H H 8.270 0.010 1 691 . 123 LYS N N 124.100 0.050 1 692 . 123 LYS CA C 55.700 0.200 1 693 . 123 LYS CB C 32.100 0.200 1 694 . 123 LYS HA H 4.310 0.010 1 695 . 124 ASN H H 8.510 0.010 1 696 . 124 ASN N N 121.200 0.050 1 697 . 124 ASN CA C 53.000 0.200 1 698 . 124 ASN CB C 38.200 0.200 1 699 . 124 ASN C C 175.500 0.200 1 700 . 124 ASN HA H 4.760 0.010 1 701 . 125 THR H H 8.110 0.010 1 702 . 125 THR N N 115.100 0.050 1 703 . 125 THR CA C 69.100 0.200 1 704 . 125 THR CB C 61.600 0.200 1 705 . 125 THR C C 174.400 0.200 1 706 . 125 THR HA H 4.320 0.010 1 707 . 126 GLU H H 8.320 0.010 1 708 . 126 GLU N N 124.100 0.050 1 709 . 126 GLU CA C 55.900 0.200 1 710 . 126 GLU CB C 29.400 0.200 1 711 . 126 GLU C C 175.400 0.200 1 712 . 126 GLU HA H 4.290 0.010 1 713 . 127 LEU H H 7.800 0.010 1 714 . 127 LEU N N 128.900 0.050 1 715 . 127 LEU CA C 56.300 0.200 1 716 . 127 LEU CB C 42.200 0.200 1 717 . 127 LEU HA H 4.140 0.010 1 stop_ save_ save_T1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'BsCM polypeptide_A' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 MET N 1.183 0.045 2 3 ILE N 1.943 0.085 3 4 ARG N 2.238 0.123 4 5 GLY N 1.961 0.388 5 6 ILE N 2.185 0.222 6 7 ARG N 2.088 0.141 7 8 GLY N 1.998 0.093 8 9 ALA N 2.168 0.095 9 10 THR N 2.227 0.043 10 11 THR N 2.269 0.076 11 12 VAL N 2.004 0.087 12 13 GLU N 2.058 0.062 13 14 ARG N 1.728 0.029 14 15 ASP N 1.976 0.070 15 16 THR N 2.223 0.060 16 17 GLU N 2.157 0.060 17 18 GLU N 2.050 0.038 18 19 GLU N 2.002 0.046 19 20 ILE N 2.237 0.045 20 21 LEU N 2.016 0.049 21 22 GLN N 2.059 0.016 22 23 LYS N 1.993 0.023 23 24 THR N 2.048 0.065 24 25 LYS N 2.088 0.061 25 26 GLN N 2.105 0.042 26 27 LEU N 2.072 0.058 27 28 LEU N 2.134 0.127 28 29 GLU N 2.149 0.043 29 30 LYS N 2.031 0.044 30 31 ILE N 2.009 0.065 31 32 ILE N 1.929 0.077 32 33 GLU N 2.106 0.031 33 34 GLU N 2.240 0.070 34 35 ASN N 2.299 0.087 35 36 HIS N 2.020 0.037 36 37 THR N 2.287 0.025 37 38 LYS N 2.245 0.035 38 40 GLU N 2.203 0.048 39 41 ASP N 2.389 0.059 40 42 VAL N 2.224 0.050 41 43 VAL N 2.224 0.107 42 44 GLN N 2.254 0.090 43 45 MET N 2.244 0.139 44 46 LEU N 2.317 0.083 45 48 SER N 2.313 0.116 46 49 ALA N 2.296 0.213 47 50 THR N 1.868 0.080 48 52 ASP N 2.361 0.033 49 53 LEU N 2.282 0.148 50 54 HIS N 2.518 0.130 51 55 ALA N 2.485 0.051 52 56 VAL N 2.221 0.038 53 57 PHE N 2.130 0.068 54 59 ALA N 2.160 0.083 55 60 LYS N 1.964 0.036 56 61 ALA N 2.003 0.066 57 62 VAL N 2.072 0.039 58 63 ARG N 1.823 0.033 59 64 GLU N 1.939 0.040 60 65 LEU N 1.944 0.026 61 66 SER N 2.224 0.131 62 68 TRP N 2.011 0.057 63 69 GLN N 2.032 0.033 64 70 TYR N 2.066 0.113 65 71 VAL N 2.314 0.057 66 73 VAL N 2.284 0.122 67 74 THR N 2.040 0.050 68 75 CYS N 2.123 0.382 69 76 MET N 1.917 0.191 70 77 GLN N 2.115 0.042 71 78 GLU N 1.912 0.199 72 79 MET N 2.227 0.314 73 80 ASP N 2.088 0.081 74 81 VAL N 2.025 0.091 75 82 THR N 2.079 0.123 76 84 GLY N 1.953 0.043 77 85 LEU N 2.131 0.088 78 86 LYS N 2.114 0.053 79 87 LYS N 2.087 0.094 80 88 CYS N 2.215 0.073 81 89 ILE N 2.341 0.192 82 90 ARG N 2.291 0.151 83 91 VAL N 2.055 0.060 84 92 MET N 2.164 0.078 85 93 MET N 2.319 0.110 86 94 THR N 2.292 0.093 87 95 VAL N 2.320 0.150 88 96 GLN N 2.026 0.063 89 97 THR N 2.124 0.061 90 98 ASP N 2.166 0.080 91 99 VAL N 2.159 0.049 92 101 GLN N 2.127 0.094 93 102 ASP N 2.099 0.051 94 103 GLN N 2.242 0.074 95 104 ILE N 2.214 0.105 96 105 ARG N 2.163 0.061 97 106 HIS N 2.367 0.088 98 107 VAL N 2.189 0.083 99 108 TYR N 2.292 0.082 100 109 LEU N 2.172 0.188 101 110 GLU N 2.231 0.084 102 111 LYS N 1.811 0.158 103 112 ALA N 2.182 0.055 104 113 VAL N 1.960 0.027 105 114 VAL N 1.707 0.099 106 115 LEU N 1.864 0.135 107 116 ARG N 1.796 0.070 108 118 ASP N 1.247 0.038 109 119 LEU N 0.824 0.009 110 120 SER N 0.755 0.019 111 121 LEU N 0.785 0.017 112 122 THR N 0.675 0.017 113 123 LYS N 0.667 0.027 114 125 THR N 0.736 0.026 115 126 GLU N 0.733 0.008 116 127 LEU N 0.963 0.001 stop_ save_ save_T1_900 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 900 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 'BsCM polypeptide_A' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 MET N 1.542 0.027 2 3 ILE N 3.034 0.145 3 4 ARG N 3.287 0.130 4 5 GLY N 3.485 0.176 5 6 ILE N 3.287 0.169 6 7 ARG N 3.205 0.159 7 8 GLY N 2.984 0.096 8 9 ALA N 3.054 0.080 9 10 THR N 3.351 0.087 10 11 THR N 3.041 0.142 11 12 VAL N 3.208 0.088 12 13 GLU N 2.873 0.084 13 14 ARG N 2.319 0.028 14 15 ASP N 3.018 0.117 15 16 THR N 3.264 0.075 16 17 GLU N 2.869 0.070 17 18 GLU N 2.946 0.044 18 19 GLU N 2.883 0.097 19 20 ILE N 2.988 0.136 20 21 LEU N 2.840 0.089 21 22 GLN N 2.955 0.065 22 23 LYS N 2.967 0.086 23 24 THR N 3.059 0.124 24 25 LYS N 2.902 0.098 25 26 GLN N 3.138 0.066 26 27 LEU N 3.038 0.072 27 28 LEU N 3.157 0.149 28 29 GLU N 3.006 0.054 29 30 LYS N 2.869 0.048 30 31 ILE N 3.035 0.075 31 32 ILE N 2.643 0.137 32 33 GLU N 2.842 0.051 33 34 GLU N 3.054 0.067 34 35 ASN N 3.188 0.070 35 36 HIS N 2.944 0.114 36 37 THR N 3.052 0.047 37 38 LYS N 3.214 0.093 38 40 GLU N 3.181 0.076 39 41 ASP N 3.026 0.066 40 42 VAL N 2.963 0.073 41 43 VAL N 3.167 0.266 42 44 GLN N 3.393 0.115 43 45 MET N 3.417 0.089 44 46 LEU N 3.326 0.129 45 47 LEU N 2.757 0.159 46 48 SER N 3.159 0.089 47 49 ALA N 3.004 0.163 48 50 THR N 2.785 0.087 49 52 ASP N 2.876 0.056 50 53 LEU N 3.214 0.066 51 54 HIS N 3.555 0.202 52 55 ALA N 3.470 0.161 53 56 VAL N 3.196 0.037 54 57 PHE N 3.132 0.103 55 59 ALA N 2.870 0.145 56 60 LYS N 2.755 0.069 57 61 ALA N 2.916 0.082 58 62 VAL N 2.895 0.052 59 63 ARG N 2.532 0.039 60 64 GLU N 2.717 0.043 61 65 LEU N 2.485 0.037 62 66 SER N 2.709 0.083 63 68 TRP N 2.968 0.063 64 69 GLN N 2.945 0.071 65 70 TYR N 2.908 0.092 66 71 VAL N 3.232 0.078 67 73 VAL N 3.117 0.206 68 74 THR N 3.102 0.108 69 75 CYS N 2.889 0.139 70 76 MET N 3.091 0.200 71 77 GLN N 2.610 0.059 72 78 GLU N 2.973 0.207 73 79 MET N 2.796 0.289 74 80 ASP N 2.834 0.153 75 81 VAL N 3.206 0.090 76 82 THR N 3.163 0.113 77 84 GLY N 2.801 0.059 78 85 LEU N 2.736 0.083 79 86 LYS N 2.643 0.055 80 87 LYS N 3.065 0.175 81 88 CYS N 3.052 0.105 82 89 ILE N 3.212 0.108 83 90 ARG N 3.184 0.122 84 91 VAL N 3.384 0.160 85 92 MET N 3.103 0.085 86 93 MET N 3.348 0.125 87 94 THR N 2.981 0.078 88 95 VAL N 3.089 0.082 89 96 GLN N 3.111 0.150 90 97 THR N 3.001 0.097 91 98 ASP N 2.853 0.096 92 99 VAL N 3.214 0.114 93 101 GLN N 2.939 0.099 94 102 ASP N 2.908 0.056 95 103 GLN N 3.272 0.075 96 104 ILE N 3.140 0.098 97 105 ARG N 3.380 0.089 98 106 HIS N 3.531 0.073 99 107 VAL N 3.277 0.103 100 108 TYR N 3.085 0.065 101 109 LEU N 3.302 0.107 102 110 GLU N 3.156 0.099 103 111 LYS N 2.780 0.335 104 112 ALA N 2.979 0.094 105 113 VAL N 2.820 0.051 106 114 VAL N 2.747 0.176 107 115 LEU N 2.752 0.163 108 116 ARG N 2.268 0.065 109 118 ASP N 1.376 0.039 110 119 LEU N 0.963 0.019 111 120 SER N 0.866 0.020 112 121 LEU N 0.926 0.026 113 122 THR N 0.817 0.008 114 123 LYS N 0.736 0.012 115 124 ASN N 0.987 0.053 116 125 THR N 0.872 0.010 117 126 GLU N 0.790 0.005 118 127 LEU N 1.001 0.002 stop_ save_ save_15N_T2_set_600 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Ny _T2_value_units s _Mol_system_component_name 'BsCM polypeptide_A' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 MET N 0.0339 0.0017 . . 2 3 ILE N 0.0253 0.0030 . . 3 4 ARG N 0.0219 0.0014 . . 4 5 GLY N 0.0170 0.0051 . . 5 6 ILE N 0.0237 0.0017 . . 6 7 ARG N 0.0173 0.0013 . . 7 8 GLY N 0.0162 0.0014 . . 8 9 ALA N 0.0201 0.0008 . . 9 10 THR N 0.0238 0.0007 . . 10 11 THR N 0.0230 0.0011 . . 11 12 VAL N 0.0242 0.0011 . . 12 13 GLU N 0.0270 0.0006 . . 13 14 ARG N 0.0257 0.0007 . . 14 15 ASP N 0.0261 0.0008 . . 15 16 THR N 0.0239 0.0005 . . 16 17 GLU N 0.0258 0.0006 . . 17 18 GLU N 0.0252 0.0008 . . 18 19 GLU N 0.0214 0.0004 . . 19 20 ILE N 0.0221 0.0006 . . 20 21 LEU N 0.0222 0.0007 . . 21 22 GLN N 0.0236 0.0005 . . 22 23 LYS N 0.0227 0.0005 . . 23 24 THR N 0.0226 0.0012 . . 24 25 LYS N 0.0261 0.0009 . . 25 26 GLN N 0.0226 0.0011 . . 26 27 LEU N 0.0206 0.0003 . . 27 28 LEU N 0.0234 0.0014 . . 28 29 GLU N 0.0244 0.0009 . . 29 30 LYS N 0.0236 0.0007 . . 30 31 ILE N 0.0230 0.0011 . . 31 32 ILE N 0.0228 0.0010 . . 32 33 GLU N 0.0229 0.0004 . . 33 34 GLU N 0.0245 0.0010 . . 34 35 ASN N 0.0236 0.0011 . . 35 36 HIS N 0.0239 0.0016 . . 36 37 THR N 0.0246 0.0006 . . 37 38 LYS N 0.0255 0.0014 . . 38 40 GLU N 0.0236 0.0008 . . 39 41 ASP N 0.0201 0.0003 . . 40 42 VAL N 0.0216 0.0011 . . 41 43 VAL N 0.0203 0.0011 . . 42 44 GLN N 0.0196 0.0011 . . 43 45 MET N 0.0229 0.0007 . . 44 46 LEU N 0.0213 0.0020 . . 45 48 SER N 0.0238 0.0007 . . 46 49 ALA N 0.0189 0.0008 . . 47 50 THR N 0.0246 0.0022 . . 48 52 ASP N 0.0219 0.0013 . . 49 53 LEU N 0.0247 0.0008 . . 50 54 HIS N 0.0272 0.0014 . . 51 55 ALA N 0.0236 0.0007 . . 52 56 VAL N 0.0220 0.0007 . . 53 57 PHE N 0.0198 0.0008 . . 54 59 ALA N 0.0194 0.0013 . . 55 60 LYS N 0.0185 0.0013 . . 56 61 ALA N 0.0218 0.0010 . . 57 62 VAL N 0.0219 0.0009 . . 58 63 ARG N 0.0213 0.0003 . . 59 64 GLU N 0.0247 0.0009 . . 60 65 LEU N 0.0230 0.0012 . . 61 66 SER N 0.0278 0.0009 . . 62 68 TRP N 0.0249 0.0011 . . 63 69 GLN N 0.0231 0.0005 . . 64 70 TYR N 0.0214 0.0008 . . 65 71 VAL N 0.0214 0.0015 . . 66 73 VAL N 0.0187 0.0010 . . 67 74 THR N 0.0211 0.0007 . . 68 75 CYS N 0.0168 0.0032 . . 69 76 MET N 0.0266 0.0023 . . 70 77 GLN N 0.0225 0.0021 . . 71 78 GLU N 0.0161 0.0043 . . 72 79 MET N 0.0205 0.0026 . . 73 80 ASP N 0.0254 0.0009 . . 74 81 VAL N 0.0250 0.0014 . . 75 82 THR N 0.0212 0.0008 . . 76 84 GLY N 0.0237 0.0009 . . 77 85 LEU N 0.0179 0.0016 . . 78 86 LYS N 0.0211 0.0009 . . 79 87 LYS N 0.0227 0.0010 . . 80 88 CYS N 0.0236 0.0009 . . 81 89 ILE N 0.0219 0.0018 . . 82 90 ARG N 0.0242 0.0012 . . 83 91 VAL N 0.0261 0.0010 . . 84 92 MET N 0.0218 0.0015 . . 85 93 MET N 0.0227 0.0011 . . 86 94 THR N 0.0245 0.0010 . . 87 95 VAL N 0.0228 0.0010 . . 88 96 GLN N 0.0219 0.0008 . . 89 97 THR N 0.0222 0.0011 . . 90 98 ASP N 0.0252 0.0014 . . 91 99 VAL N 0.0214 0.0009 . . 92 101 GLN N 0.0255 0.0010 . . 93 102 ASP N 0.0238 0.0003 . . 94 103 GLN N 0.0212 0.0008 . . 95 104 ILE N 0.0230 0.0025 . . 96 105 ARG N 0.0196 0.0008 . . 97 106 HIS N 0.0235 0.0016 . . 98 107 VAL N 0.0221 0.0015 . . 99 108 TYR N 0.0227 0.0009 . . 100 109 LEU N 0.0225 0.0009 . . 101 110 GLU N 0.0232 0.0009 . . 102 111 LYS N 0.0219 0.0024 . . 103 112 ALA N 0.0201 0.0010 . . 104 113 VAL N 0.0183 0.0008 . . 105 114 VAL N 0.0140 0.0009 . . 106 115 LEU N 0.0202 0.0011 . . 107 116 ARG N 0.0211 0.0011 . . 108 118 ASP N 0.0336 0.0016 . . 109 119 LEU N 0.0534 0.0013 . . 110 120 SER N 0.0634 0.0015 . . 111 121 LEU N 0.0745 0.0029 . . 112 122 THR N 0.0987 0.0062 . . 113 123 LYS N 0.1049 0.0043 . . 114 125 THR N 0.1291 0.0080 . . 115 126 GLU N 0.1623 0.0084 . . 116 127 LEU N 0.1550 0.0074 . . stop_ save_ save_15N_T2_set_900 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 900 _T2_coherence_type Ny _T2_value_units s _Mol_system_component_name 'BsCM polypeptide_A' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 MET N 0.0331 0.0008 . . 2 3 ILE N 0.0181 0.0014 . . 3 4 ARG N 0.0201 0.0007 . . 4 5 GLY N 0.0246 0.0015 . . 5 6 ILE N 0.0197 0.0007 . . 6 7 ARG N 0.0104 0.0007 . . 7 8 GLY N 0.0153 0.0027 . . 8 9 ALA N 0.0188 0.0007 . . 9 10 THR N 0.0212 0.0004 . . 10 11 THR N 0.0197 0.0008 . . 11 12 VAL N 0.0188 0.0006 . . 12 13 GLU N 0.0226 0.0006 . . 13 14 ARG N 0.0202 0.0008 . . 14 15 ASP N 0.0226 0.0006 . . 15 16 THR N 0.0182 0.0008 . . 16 17 GLU N 0.0212 0.0006 . . 17 18 GLU N 0.0213 0.0005 . . 18 19 GLU N 0.0164 0.0010 . . 19 20 ILE N 0.0202 0.0005 . . 20 21 LEU N 0.0208 0.0009 . . 21 22 GLN N 0.0209 0.0008 . . 22 23 LYS N 0.0201 0.0007 . . 23 24 THR N 0.0197 0.0010 . . 24 25 LYS N 0.0217 0.0006 . . 25 26 GLN N 0.0209 0.0007 . . 26 27 LEU N 0.0151 0.0009 . . 27 28 LEU N 0.0202 0.0005 . . 28 29 GLU N 0.0214 0.0008 . . 29 30 LYS N 0.0168 0.0006 . . 30 31 ILE N 0.0223 0.0012 . . 31 32 ILE N 0.0227 0.0010 . . 32 33 GLU N 0.0201 0.0007 . . 33 34 GLU N 0.0217 0.0009 . . 34 35 ASN N 0.0200 0.0015 . . 35 36 HIS N 0.0181 0.0006 . . 36 37 THR N 0.0184 0.0006 . . 37 38 LYS N 0.0228 0.0011 . . 38 40 GLU N 0.0192 0.0005 . . 39 41 ASP N 0.0161 0.0009 . . 40 42 VAL N 0.0161 0.0006 . . 41 43 VAL N 0.0208 0.0010 . . 42 44 GLN N 0.0144 0.0014 . . 43 45 MET N 0.0199 0.0006 . . 44 46 LEU N 0.0210 0.0011 . . 45 48 SER N 0.0195 0.0004 . . 46 49 ALA N 0.0166 0.0009 . . 47 50 THR N 0.0239 0.0011 . . 48 52 ASP N 0.0175 0.0007 . . 49 53 LEU N 0.0138 0.0004 . . 50 54 HIS N 0.0250 0.0006 . . 51 55 ALA N 0.0188 0.0012 . . 52 56 VAL N 0.0146 0.0002 . . 53 57 PHE N 0.0160 0.0012 . . 54 59 ALA N 0.0150 0.0008 . . 55 60 LYS N 0.0157 0.0011 . . 56 61 ALA N 0.0160 0.0006 . . 57 62 VAL N 0.0145 0.0012 . . 58 63 ARG N 0.0139 0.0006 . . 59 64 GLU N 0.0133 0.0012 . . 60 65 LEU N 0.0127 0.0008 . . 61 66 SER N 0.0243 0.0010 . . 62 68 TRP N 0.0196 0.0006 . . 63 69 GLN N 0.0193 0.0009 . . 64 70 TYR N 0.0199 0.0008 . . 65 71 VAL N 0.0138 0.0011 . . 66 73 VAL N 0.0199 0.0008 . . 67 74 THR N 0.0184 0.0006 . . 68 75 CYS N 0.0195 0.0010 . . 69 76 MET N 0.0164 0.0011 . . 70 77 GLN N 0.0234 0.0008 . . 71 78 GLU N 0.0152 0.0014 . . 72 79 MET N 0.0197 0.0024 . . 73 80 ASP N 0.0204 0.0005 . . 74 81 VAL N 0.0143 0.0014 . . 75 82 THR N 0.0196 0.0013 . . 76 84 GLY N 0.0199 0.0006 . . 77 85 LEU N 0.0192 0.0010 . . 78 86 LYS N 0.0203 0.0006 . . 79 87 LYS N 0.0190 0.0007 . . 80 88 CYS N 0.0222 0.0006 . . 81 89 ILE N 0.0218 0.0017 . . 82 90 ARG N 0.0203 0.0011 . . 83 91 VAL N 0.0192 0.0016 . . 84 92 MET N 0.0202 0.0007 . . 85 93 MET N 0.0187 0.0008 . . 86 94 THR N 0.0222 0.0006 . . 87 95 VAL N 0.0186 0.0010 . . 88 96 GLN N 0.0164 0.0004 . . 89 97 THR N 0.0200 0.0009 . . 90 98 ASP N 0.0216 0.0015 . . 91 99 VAL N 0.0189 0.0009 . . 92 101 GLN N 0.0196 0.0005 . . 93 102 ASP N 0.0210 0.0004 . . 94 103 GLN N 0.0176 0.0007 . . 95 104 ILE N 0.0162 0.0010 . . 96 105 ARG N 0.0182 0.0012 . . 97 106 HIS N 0.0166 0.0007 . . 98 107 VAL N 0.0166 0.0006 . . 99 108 TYR N 0.0204 0.0008 . . 100 109 LEU N 0.0201 0.0010 . . 101 110 GLU N 0.0192 0.0010 . . 102 111 LYS N 0.0201 0.0013 . . 103 112 ALA N 0.0179 0.0008 . . 104 113 VAL N 0.0124 0.0006 . . 105 114 VAL N 0.0120 0.0007 . . 106 115 LEU N 0.0150 0.0016 . . 107 116 ARG N 0.0129 0.0013 . . 108 118 ASP N 0.0308 0.0011 . . 109 119 LEU N 0.0520 0.0021 . . 110 120 SER N 0.0576 0.0014 . . 111 121 LEU N 0.0648 0.0023 . . 112 122 THR N 0.0792 0.0043 . . 113 123 LYS N 0.0942 0.0046 . . 114 125 THR N 0.1043 0.0059 . . 115 126 GLU N 0.1510 0.0096 . . stop_ save_ save_heteronuclear_NOE_set_600 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'BsCM polypeptide_A' _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 MET 0.312 0.009 3 ILE 0.691 0.024 4 ARG 0.718 0.027 5 GLY 0.808 0.033 6 ILE 0.779 0.023 7 ARG 0.822 0.032 8 GLY 0.753 0.022 9 ALA 0.842 0.023 10 THR 0.867 0.020 11 THR 0.896 0.024 12 VAL 0.817 0.026 13 GLU 0.627 0.020 14 ARG 0.583 0.012 15 ASP 0.620 0.017 16 THR 0.832 0.013 17 GLU 0.812 0.018 18 GLU 0.783 0.011 19 GLU 0.769 0.011 20 ILE 0.883 0.016 21 LEU 0.804 0.020 22 GLN 0.749 0.012 23 LYS 0.791 0.019 24 THR 0.780 0.016 25 LYS 0.691 0.015 26 GLN 0.805 0.018 27 LEU 0.857 0.021 28 LEU 0.865 0.017 29 GLU 0.860 0.019 30 LYS 0.815 0.013 31 ILE 0.836 0.026 33 GLU 0.844 0.015 34 GLU 0.785 0.019 35 ASN 0.766 0.020 36 HIS 0.752 0.014 37 THR 0.729 0.012 38 LYS 0.760 0.021 40 GLU 0.790 0.015 41 ASP 0.754 0.015 42 VAL 0.783 0.016 43 VAL 0.840 0.048 44 GLN 0.751 0.024 45 MET 0.813 0.019 46 LEU 0.751 0.027 48 SER 0.829 0.019 49 ALA 0.815 0.017 50 THR 0.671 0.018 52 ASP 0.792 0.014 53 LEU 0.745 0.019 54 HIS 0.834 0.035 55 ALA 0.793 0.022 56 VAL 0.804 0.012 57 PHE 0.782 0.023 59 ALA 0.821 0.068 60 LYS 0.836 0.018 61 ALA 0.801 0.012 62 VAL 0.723 0.015 63 ARG 0.676 0.015 64 GLU 0.641 0.014 65 LEU 0.644 0.011 66 SER 0.482 0.014 68 TRP 0.757 0.017 69 GLN 0.760 0.012 70 TYR 0.783 0.018 71 VAL 0.765 0.016 73 VAL 0.730 0.023 74 THR 0.778 0.015 75 CYS 0.979 0.041 76 MET 0.852 0.029 77 GLN 0.679 0.020 78 GLU 0.813 0.035 79 MET 0.747 0.042 80 ASP 0.801 0.023 81 VAL 0.699 0.020 82 THR 0.773 0.019 84 GLY 0.750 0.011 86 LYS 0.718 0.021 87 LYS 0.790 0.035 88 CYS 0.942 0.023 89 ILE 0.808 0.026 90 ARG 0.844 0.029 91 VAL 0.697 0.027 92 MET 0.826 0.020 93 MET 0.835 0.023 94 THR 0.651 0.019 95 VAL 0.847 0.021 96 GLN 0.787 0.027 97 THR 0.777 0.021 98 ASP 0.632 0.019 99 VAL 0.770 0.022 101 GLN 0.778 0.020 102 ASP 0.811 0.012 103 GLN 0.807 0.017 104 ILE 0.750 0.037 105 ARG 0.807 0.022 106 HIS 0.724 0.017 107 VAL 0.843 0.026 108 TYR 0.849 0.019 109 LEU 0.789 0.024 110 GLU 0.746 0.020 112 ALA 0.783 0.014 113 VAL 0.745 0.018 114 VAL 0.701 0.057 115 LEU 0.758 0.017 116 ARG 0.640 0.021 118 ASP 0.351 0.009 119 LEU 0.226 0.004 120 SER 0.246 0.005 121 LEU 0.187 0.003 122 THR 0.087 0.003 123 LYS -0.018 0.004 124 ASN -0.075 0.010 125 THR -0.327 0.003 126 GLU -0.430 0.002 127 LEU -1.000 0.002 stop_ save_